1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea

C31H36N4O — CID 141066782

IUPAC1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
SMILESCCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H36N4O/c1-2-3-14-30-34-28-20-19-27(33-31(36)32-26-12-8-5-9-13-26)21-29(28)35(30)22-23-15-17-25(18-16-23)24-10-6-4-7-11-24/h4,6-7,10-11,15-21,26H,2-3,5,8-9,12-14,22H2,1H3,(H2,32,33,36)
InChIKeyOKHVVBIPRGCORG-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.55
Rot. Bonds8

About 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea

1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea (PubChem CID 141066782) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
PubChem CID141066782
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
SMILESCCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C31H36N4O/c1-2-3-14-30-34-28-20-19-27(33-31(36)32-26-12-8-5-9-13-26)21-29(28)35(30)22-23-15-17-25(18-16-23)24-10-6-4-7-11-24/h4,6-7,10-11,15-21,26H,2-3,5,8-9,12-14,22H2,1H3,(H2,32,33,36)
InChIKeyOKHVVBIPRGCORG-UHFFFAOYSA-N
XLogP7.55
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 54049517
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54566798
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
[2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
CID 67757750
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54003363
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67692148
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea?
The IUPAC name of 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea (CID 141066782) is 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea is CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea?
The InChIKey is OKHVVBIPRGCORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-2-3-14-30-34-28-20-19-27(33-31(36)32-26-12-8-5-9-13-26)21-29(28)35(30)22-23-15-17-25(18-16-23)24-10-6-4-7-11-24/h4,6-7,10-11,15-21,26H,2-3,5,8-9,12-14,22H2,1H3,(H2,32,33,36).
What are the key properties of 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea?
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea has a molecular weight of 480.66 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea is sourced from PubChem (CID 141066782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).